Information card for entry 1548342

Structure parameters

• Formula: C78 H74 B F4 Os P3
• Calculated formula: C78 H74 B F4 Os P3
• SMILES: [Os]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)C=C([P+](c5ccccc5)(c5ccccc5)c5ccccc5)C=C1C=CC2=CC(=CC3=[CH]4C1CCCCC1)C1CCCCC1.[B](F)(F)(F)[F-]
• Title of publication: CCCCC pentadentate chelates with planar Mobius aromaticity and unique properties
• Authors of publication: Congqing Zhu; Caixia Yang; Yongheng Wang; Gan Lin; Yuhui Yang; Xiaoyong Wang; Jun Zhu; Xiaoyuan Chen; Xin Lu; Gang Liu; Haiping Xia
• Journal of publication: Science Advances
• Year of publication: 2016
• Journal volume: 2
• Pages of publication: 1601031
• a: 13.14 ± 0.003 Å
• b: 18.625 ± 0.004 Å
• c: 26.176 ± 0.005 Å
• α: 90°
• β: 96.12 ± 0.03°
• γ: 90°
• Cell volume: 6370 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No